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Multi-target Parallel Processing Approach for Gene-to-structure Determination of the Influenza Polymerase PB2 Subunit
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Structure-Based Lead Optimization of Enterovirus D68 2A Protease Inhibitors.

Bin Tan1, Chang Liu2, Kan Li1

  • 1Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, the State University of New Jersey, Piscataway, New Jersey 08854, United States.

Journal of Medicinal Chemistry
|October 19, 2023
PubMed
Summary

New antiviral compounds targeting the Enterovirus D68 (EV-D68) 2A protease were developed. Structure-based optimization of telaprevir led to potent inhibitors, offering hope for EV-D68 treatment.

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Area of Science:

  • Virology
  • Drug Discovery
  • Structural Biology

Background:

  • Enterovirus D68 (EV-D68) causes respiratory illness and severe neurological complications in children.
  • No current vaccine or antiviral therapy exists for EV-D68 infections.
  • The viral 2A protease (2Apro) is a validated target for antiviral development.

Purpose of the Study:

  • To determine the X-ray crystal structures of EV-D68 2Apro.
  • To optimize telaprevir as a 2Apro inhibitor through structure-based drug design.
  • To discover novel EV-D68 antiviral compounds with enhanced activity.

Main Methods:

  • X-ray crystallography was used to determine the structures of wild-type and mutant EV-D68 2Apro.
  • Molecular dynamics simulations predicted telaprevir binding pose.
  • Structure-based drug design guided optimization of telaprevir analogs.

Main Results:

  • X-ray crystal structures of EV-D68 2Apro were obtained.
  • A computational model predicted telaprevir binding, informing structural modifications.
  • Optimized compounds demonstrated superior antiviral activity against EV-D68 compared to telaprevir.

Conclusions:

  • Structure-based optimization of telaprevir yielded potent EV-D68 2Apro inhibitors.
  • These novel compounds show promise as lead candidates for EV-D68 antiviral therapy.
  • Further development of these inhibitors could lead to effective treatments for EV-D68.